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Anacyclamide C10

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4db87020-7d50-4cb0-b9e5-39bec7fe180c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H70N14O14/c1-26(2)43-52(80)66-19-9-14-38(66)51(79)64-37(25-67)50(78)58-27(3)44(72)59-32(15-17-39(53)68)46(74)62-35(21-29-23-56-31-13-8-7-12-30(29)31)48(76)60-33(16-18-40(54)69)47(75)63-36(22-41(55)70)49(77)61-34(20-28-10-5-4-6-11-28)45(73)57-24-42(71)65-43/h4-8,10-13,23,26-27,32-38,43,56,67H,9,14-22,24-25H2,1-3H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,57,73)(H,58,78)(H,59,72)(H,60,76)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,71)/t27-,32-,33-,34-,35-,36-,37-,38-,43-/m0/s1
InChI Key COQVACBVGPOPNC-PNZSFUNOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H70N14O14
Molecular Weight 1115.20 g/mol
Exact Mass 1114.51959296 g/mol
Topological Polar Surface Area (TPSA) 448.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.97
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]propanamide
3,3'-((3S,6S,9S,12S,15S,18S,21S,27S,32aS)-12-((1H-indol-3-yl)methyl)-18-(2-amino-2-oxoethyl)-21-benzyl-3-(hydroxymethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrrolo(1,2-a)(1,4,7,10,13,16,19,22,25,28)decaazacyclotriacontine-9,15-diyl)dipropanamide
3,3'-((3S,6S,9S,12S,15S,18S,21S,27S,32aS)-12-((1H-indol-3-yl)methyl)-18-(2-amino-2-oxoethyl)-21-benzyl-3-(hydroxymethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-9,15-diyl)dipropanamide
3-((3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo(28.3.0)tritriacontan-21-yl)propanamide
RefChem:112491
3-((3S,6S,9S,12S,15S,18S,21S,27S,32AS)-21-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-(2-(C-hydroxycarbonimidoyl)ethyl)-18-((C-hydroxycarbonimidoyl)methyl)-3-(hydroxymethyl)-12-((1H-indol-3-yl)methyl)-6-methyl-28-oxo-27-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl)propanimidate
3-[(3S,6S,9S,12S,15S,18S,21S,27S,32AS)-21-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[2-(C-hydroxycarbonimidoyl)ethyl]-18-[(C-hydroxycarbonimidoyl)methyl]-3-(hydroxymethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-28-oxo-27-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanimidate
CHEBI:221801
DTXSID701046874

2D Structure

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2D Structure of Anacyclamide C10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9090 90.90%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5236 52.36%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.8090 80.90%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.7474 74.74%
P-glycoprotein substrate + 0.8692 86.92%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8238 82.38%
CYP3A4 inhibition - 0.7918 79.18%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.9056 90.56%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.9290 92.90%
CYP2C8 inhibition + 0.6458 64.58%
CYP inhibitory promiscuity - 0.8888 88.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6322 63.22%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5664 56.64%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7528 75.28%
Acute Oral Toxicity (c) III 0.5983 59.83%
Estrogen receptor binding + 0.7663 76.63%
Androgen receptor binding - 0.4920 49.20%
Thyroid receptor binding + 0.5724 57.24%
Glucocorticoid receptor binding + 0.5484 54.84%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.7557 75.57%
Honey bee toxicity - 0.7560 75.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.3890 38.90%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.66% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.28% 95.56%
CHEMBL4071 P08311 Cathepsin G 95.18% 94.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.69% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.68% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.63% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.68% 94.45%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.08% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.73% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.43% 97.25%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 87.88% 99.09%
CHEMBL4040 P28482 MAP kinase ERK2 86.46% 83.82%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.41% 96.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.40% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.32% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.77% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.95% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.27% 92.97%
CHEMBL2443 P49862 Kallikrein 7 82.99% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.83% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 81.59% 97.05%
CHEMBL228 P31645 Serotonin transporter 81.19% 95.51%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.95% 96.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.34% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146684868
LOTUS LTS0089975
wikiData Q105103006